Relative dynamics of shells of a bifullerene complex

M. A. Bubenchikov   ; D. V. Mamontov   ; A. S. Chelnokova

Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika, no. 77 (2022), pp. 54-67

Résumé

In this work, mathematical modeling of relative dynamics of a bifullerene complex is carried out on the assumption that the inner shell does not form covalent bonds with an outer carbon skeleton. This fact enables free angular movements of the inner shell. In particular, the directed rotation of the inner fullerene can be provided. This, in turn, allows for accumulating of a significant fraction of kinetic energy at internal degrees of freedom of the complex under consideration. In this case, the direction of rotations is not related to temperature; the outer shell of the complex restrains the transfer of the stored energy into thermal vibrations. Therefore, calculations are performed to estimate the stability of the rotational motion of an encapsulated fullerene relative to translational displacements of the outer shell. The calculations are carried out using a separate description of the dynamics of closed carbon molecules in terms of translational and rotational displacements. Translational displacements are determined using the equations of motion for the centers of mass of molecules. Rotational displacements are found on the basis of the dynamic Euler equations. The power centers in the considered framework structures of the molecules are carbon atoms. Therefore, the strength characteristics of intermolecular interactions are obtained in accordance with an atom-atom approach. In this case, the interaction parameters of individual atoms correspond to the case when these atoms are located in a structure of the surface carbon crystal.

Détail

Keywords: numerical modeling, molecular dynamics, fullerenes.

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